Record Information
Version1.0
Creation date2010-04-08 22:09:36 UTC
Update date2018-05-28 22:51:32 UTC
Primary IDFDB011364
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFusarin C
DescriptionFusarin C belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Fusarin C.
CAS Number79748-81-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP2.17ALOGPS
logP2.53ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area125.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity118.21 m³·mol⁻¹ChemAxon
Polarizability45.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC23H29NO7
IUPAC namemethyl (2Z,3E,5Z,7E,9E)-2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
InChI IdentifierInChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/b8-7+,14-12-,15-13+,16-9+,17-6-
InChI KeyFZFYFSUIOSWLHW-OFIJGTIXSA-N
Isomeric SMILESCOC(=O)\C(=C/C)\C=C(/C)\C=C(\C)/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O
Average Molecular Weight431.4789
Monoisotopic Molecular Weight431.194402287
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Farsesane sesquiterpenoid
  • Fatty acid ester
  • Oxazinane
  • Pyrrolidone
  • 2-pyrrolidone
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Fatty acyl
  • Morpholine
  • Acryloyl-group
  • Pyrrolidine
  • Enone
  • Methyl ester
  • Enoate ester
  • Alpha,beta-unsaturated ketone
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Ketone
  • Lactam
  • Alkanolamine
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFusarin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03y3-6193500000-609e5116adf462a44862Spectrum
Predicted GC-MSFusarin C, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-044i-3490140000-d3fa71be0f7b671e5762Spectrum
Predicted GC-MSFusarin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFusarin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-1222900000-02375304048ebb65837b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9581100000-e211675ca44508b6945a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-8940000000-e0ef8e52effcb84deae82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-0912600000-e41b93b5330cdb424f042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0037-2926400000-494acf2d211bc00249fb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-cb310f8645147a361c7d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00yi-0119300000-ddfbaedbffea16b026792021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0830-1956000000-2340cd2222740da1b0ce2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2920000000-b594e07cce45fe4aa5562021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-0109100000-f15cd617e27cae07dee82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3429000000-63f2597cf580d21052542021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kbf-3829000000-eb18b15ed92cb7346ccd2021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6435894
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33337
CRC / DFC (Dictionary of Food Compounds) IDGNJ07-Y:GNJ07-Y
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00016336
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference